[Pw_forum] TB09 metaGGA

[Pascal BOULET]

hello,
I have never tried meta-GGA functionals with QE, so I am guessing. 
For point 1, one possible reason is the inadequacy between the pseudo potential and the functional. I guess you have build a special pseudopotential for this functional.
Point 2: Could it be because the meta-GGA kinetic terms are not saved in the checkpoint file and hence not readable when doing the nscf?

Pascal

"Juanjo Meléndez" <melendez at unex.es> wrote:Hi all I am starting to work with metaGGA functionals in QE (v. 5.1+ libXc), following Èric Germaneau and colleagues’ work (http://dx.doi.org/10.1016/j.cpc.2013.02.020).I know that metaGGA is little tested, but I would be pleased if somebody couldanswer a couple of questions: 1) Convergence is quite tricky. Up to know, I got someresults in simple systems using a very small mixing_beta (within 0.01–0.05), nottoo many bands (just one or two conduction bands, never converged for more bands) and restarting from a previously fully converged calculation. I got results only for carbon, silicon and germanium, never got any convergence forany binary simple compound (like LiF). Does anyone have additional hints formetaGGA calculations to converge? 2) In addition, I get something wrong with nscf calculations.After convergence of a scf run, I get a list of bands at each k-point, as usual–nothing strange here. Then I made a path of k-points to get the band structureand run a nscf calculation. This finishes fine as well, but the bands are notonly different from those from the scf calculations, but also unrealisticallyhigh. I am attaching the input and output files for both the scf and nscf runs,as well as a couple of eigenval.xml files taken after nscf. Does anybody knowhow to manage this? Or could this be a bug in the code? Thanks a lot in advance Take care Juanjo Juan J.Meléndez 
Associate Professor
Department of Physics · University ofExtremadura
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>-----------------
Pascal Boulet
Aix-Marseille University 
MADIREL Laboratory
Avenue Normandie-Niemen
13397 Marseille Cedex 20
Email: pascal.boulet at univ-amu.fr
Tel. +33 413 55 18 10
Fax  +33 413 55 18 50
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